Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 69 for “"polarizable"”.
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Continuum modeling of polarizable systems
… and balance statements applicable to polarizable media are derived phenomenologically. These general balance statements are then applied to the particular case of ferrofluids, thereby obtaining the governing equations for isothermal incompressible ferrofluid flows. The governing …
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Development of polarizable force fields for proteins
This work describes the development of the polarizable force field for proteins based on classical mechanics, electronic structure theory and the combined quantum mechanical molecular mechanical method. In the first model, the classical force field is augmented with the explicit polarization energy …
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Non-linear electrophoresis of ideally polarizable particles
This thesis investigates the non-linear regime of electrophoresis, in particular the variation of electrophoretic velocity with electric field at high field strengths. Known theoretical approaches to the problem accounting for ion steric effects, dielectric decrement effects and charge-induced …
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Fast Polarizable Force Field Computation in Biomolecular Simulations
Polarizable force fields are considered to be the single most significant development in the next-generation force fields used in biomolecular simulations. The self-consistent computation of induced atomic dipoles in a polarizable force field is expensive due to the cost of solving a large dense …
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Dynamics and Electrostatics of Membrane Proteins using Polarizable Molecular Dynamics Simulations
… atomistic scale. However, traditionally used nonpolarizable force fields (FF) are thought to model the unique dielectric gradient posed by the lipid environment with a limited accuracy due to the mean field approximation of charge. Advancements in polarizable FFs and computing efficiency has …
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Dynamics of the double layer at the polarizable mercury-electrolyte interface
An experimental method of indirectly measuring the potential difference across a single mercury-electrolyte interface is suggested. By choosing a model for the moving electrolyte-mercury-electrolyte system, the maximum output voltage (which is mathematically the potential difference across a single …
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Investigating the Electrostatic Properties and Dynamics of Amyloidogenic Proteins with Polarizable Molecular Dynamics Simulations
… and IAPP. Specifically, this work used the Drude polarizable force field (FF), which explicitly represents electronic polarization allowing charge distributions to change in response to perturbations in local electric fields. This model allows us to describe the role charge plays on protein …
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Dynamic simulations of colloidal dispersions: sticky and polarizable particles as building blocks for novel materials
… community to more accurately investigate polarizable particles via simulations. The next part of the thesis involves two different simulation studies of a composite colloidal system consisting of polarizable and attractive particles. Control of both attraction strength and applied field …
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Exploring the Forces Underlying the Dynamics and Energetics of G-quadruplexes with Polarizable Molecular Dynamics Simulations
… to inaccuracies in their models, namely the nonpolarizable nature of their force fields (FFs). The cutting-edge Drude polarizable FF models electronic degrees of freedom, allowing charge distribution to change in response to its environment. This is an important component for modeling ion-ion …
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Polarizable Simulations of the bcl-2 DNA G-Quadruplex and FMRP RNA G-Quadruplex:Duplex Junction Binding Protein
… molecular dynamics simulations using the Drude polarizable force field (FF) to gain insight into factors contributing to the stability of two GQs. One is the bcl-2 promoter region GQ, which is implicated in several types of cancer including B-cell lymphoma, and the second is the sc1 RNA GQ, …
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Structural Dynamics and Electrostatic Properties of the VEGF and PIM-1 Oncogenic Promoter G-Quadruplexes from Polarizable Molecular Dynamics Simulations
… on two oncogenic GQ structures with the Drude polarizable force field to gain crucial insights into structural and electrostatic properties contributing to overall GQ stability and potential small-molecule binding sites. In addition to these simulations, we also subjected these structures to …
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Developing Fast and Accurate Water Models for Atomistic Molecular Dynamics Simulations
… global optimization process, leading to a new polarizable water model OPC3-pol that can reproduce bulk liquid properties of water accurately and run at a speed comparable to 3- and 4-point non-polarizable water models. For practical use, OPC3-pol works with existing non-polarizable AMBER force …
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Experimental investigation of induced-charge electro-osmosis
… field acts on its own induced charge around a polarizable surface, in the context of microfluidics. Simple ICEO flows are first observed around a platinum wire in a polymer microchannel. While convenient for scaling analysis of resulting flows, this geometry proved difficult to analyze because …
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Theoretical Approaches to the Characterization of Water, Aqueous Interfaces, and Improved Sampling of Protein Conformational Changes
… calculations. We have parameterized both polarizable and non-polarizable potentials, optimized to include charge transfer. Methods to surmount the obstacles incurred by the introduction of charge transfer, which involve the amount of charge transfer at large distances and implementation …
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Structure and Dynamics of Polymers: From Bulk Solutions to Single Polymer Translocation
… distribution of ions and water molecules inside (polarizable) nanopores, respectively.
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Modeling effects of microstructure for electrically active materials
… equations of charged species in conductive, non-polarizable, magnetic solids, as well as in polarizable non-magnetizable solids. The effects of microstructure in cathode materials for the Li[sub]yC₆/Mn₂O₄ rechargeable battery system are modeled, and several two-dimensional arrangements of …
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Induced-charge electrokinetics at large voltages
… a two-faced spherical particle where one face is polarizable, and the other non-polarizable. These particles have potential applications in drug delivery, building of nanowires and solar energy. Experiments show that Janus particles strongly interact with boundaries: they approach walls, swim …
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Synthetic Chiral Stationary Phases in Enantioselective Liquid Chromatography
… of enantiomers has been studied. Highly polarizable aromatic substituents, such as halogens, have been found to enhance $\pi - \pi$ face to face interactions and can be used in the designs of new CSPs so as to improve their enantioselectivity. The structural elements required for …
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Finite element simulation of electrorheological fluids
… fluids are usually composed of dispersions of polarizable particles in an insulating base fluid or composed of liquid crystal polymer. To build more suitable and complicated designs for application of ER fluid, the simulation of ER fluid as well as experiments are important. First, fundamental …
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Microsolvatación de cationes en disolución. Desarrollo del modelo de ion hidratado intercambiable y su aplicación a la química de cationes radiactivos
… 1 The implicit net charge, m+, and the polar and polarizable character of water lead to electrostatic effects so strong that the perturbation exerted on the solvent goes beyond the formation of these coordination complexes or aqua ions, defining different solvation shells which surround the …
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